ergo
integrals_1el.h File Reference

Code for 1-electron integrals; dense matrix variant of H_core matrix computation. More...

#include "basisinfo.h"

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Functions

int compute_h_core_matrix_full (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
 

Detailed Description

Code for 1-electron integrals; dense matrix variant of H_core matrix computation.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_h_core_matrix_full()

int compute_h_core_matrix_full ( const IntegralInfo integralInfo,
const BasisInfoStruct basisInfo,
int  nAtoms,
const Atom atomList,
ergo_real result,
ergo_real  threshold 
)